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Compound Detail

CHEMBL4071311

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CN(C)CCCC1(c2cc(Cl)cc(Cl)c2)OCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071311
Phase Preclinical
Structure Type MOL
InChI Key XHCMUOJNYGMCOY-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
5.11
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.74
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21Cl2NO
MW 350.29
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.12

Activity Summary

EC50 3 meas. best 5.06
IC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.52 6.4833 300.0 3
Sodium-dependent serotonin transporter
CHEMBL228
 EC50 5.06 4.86 8800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 300.0 nM 6.52 Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) express... 28041833
Sodium-dependent serotonin transporter IC50 = 340.0 nM 6.47 Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) express... 28041833
Sodium-dependent serotonin transporter IC50 = 350.0 nM 6.46 Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) express... 28041833
Sodium-dependent serotonin transporter EC50 = 8800.0 nM 5.06 Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site... 28041833
Sodium-dependent serotonin transporter EC50 = 15000.0 nM 4.82 Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site... 28041833
Sodium-dependent serotonin transporter EC50 = 20000.0 nM 4.7 Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site... 28041833

Literature References

PubMed DOI Target Context # Activities
28041833 10.1016/j.bmcl.2016.12.037 Sodium-dependent serotonin transporter 6
28041833 10.1016/j.bmcl.2016.12.037 Unchecked 3

Data from ChEMBL 36 via Core Engine